The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Lone pair electrons minimize lattice thermal conductivity
Abstract
As over 93% of the world's energy comes from thermal processes, new materials that maximize heat transfer or minimize heat waste are crucial to improving efficiency. Here we focus on fully dense electrical insulators at the low end of the spectrum of lattice thermal conductivity κL. We present an experimentally validated predictive tool that shows how the high deformability of lone-pair electron charge density can limit κL in crystalline materials. Using first-principles density-functional theory (DFT) calculations, we predict that several ABX2 (groups I–V–VI2) compounds based on the rocksalt structure develop soft phonon modes due to the strong hybridization and repulsion between the lone-pair electrons of the group V cations and the valence p orbitals of group VI anions. In many cases, this creates lattice instabilities and the compounds either do not exist or crystallize in a different structure. Marginally stable ABX2 compounds have anharmonic bonds that result in strong phonon–phonon interactions. We show experimentally how these can reduce κL to the amorphous limit.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Rationally Designing High-Performance Bulk Thermoelectric Materials
Tan, G., Zhao, L.-D., & Kanatzidis, M. G. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00255 · Cited by 2,355
BiCuSeO oxyselenides: new promising thermoelectric materials
Zhao, L.-D., He, J., Berardan, D., Lin, Y., Li, J.-F., Nan, C.-W., & Dragoe, N. (2014) · Energy Environ. Sci. · doi:10.1039/c4ee00997e · Cited by 722
Resonant bonding leads to low lattice thermal conductivity
Lee, S., Esfarjani, K., Luo, T., Zhou, J., Tian, Z., & Chen, G. (2014) · Nature Communications · doi:10.1038/ncomms4525 · Cited by 679
Guo, R., Wang, X., Kuang, Y., & Huang, B. (2015) · Physical Review B · doi:10.1103/physrevb.92.115202 · Cited by 527
Anharmoncity and low thermal conductivity in thermoelectrics
Chang, C., & Zhao, L.-D. (2018) · Materials Today Physics · doi:10.1016/j.mtphys.2018.02.005 · Cited by 359
Strategies for engineering phonon transport in thermoelectrics
Kim, W. (2015) · Journal of Materials Chemistry C · doi:10.1039/c5tc01670c · Cited by 348
The origin of incipient ferroelectricity in lead telluride
Jiang, M. P., Trigo, M., Savić, I., Fahy, S., Murray, É. D., Bray, C., Clark, J., Henighan, T., Kozina, M., Chollet, M., et al. (2016) · Nature Communications · doi:10.1038/ncomms12291 · Cited by 83
Temperature dependence of dynamic dipole formation in PbTe
Holm, K. A. U., Roth, N., Zeuthen, C. M., Tolborg, K., Feidenhans'l, A. A., & Iversen, B. B. (2020) · Physical Review B · doi:10.1103/physrevb.102.024112 · Cited by 24
Thermal conductivity of polar nitride perovskite LaWN3
Liu, Y., Zhou, X., Wang, S., & Sun, B. (2025) · Modern Physics Letters B · doi:10.1142/s0217984925500526 · Cited by 3
Metadata
- Authors
- Nielsen, M. D., Ozolins, V., & Heremans, J. P.
- Venue
- Energy Environ. Sci.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2013
- Volume
- 6
- Issue
- 2
- Pages
- 570-578
- ISSN
- 1754-5692 (ISSN-L)
- 1754-5706
- OpenAlex
- W1982827563
- Cited by
- 679
- References
- 2
- FWCI
- 11.15
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
